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Calculation of near edge x-ray absorption spectra and hydrogen bond network in ice XIII under compression
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Image of FIG. 1.
FIG. 1.

Relative enthalpy (eV/unit cell) to the experimental ice XIII structure calculated by LDA and GGA of 70 selected structures. The solid squares and empty circles representing structures with space group P21/a and CC, respectively.

Image of FIG. 2.
FIG. 2.

Four predicted lowest enthalpy structures in which (a) is equivalent to the experimental structure in Ref. 1. The red and white balls represent oxygen and hydrogen atoms, respectively, and the light blue dashed lines represent hydrogen bonds.

Image of FIG. 3.
FIG. 3.

Calculated oxygen edge XAS of the corresponding four structures given in Fig. 2 with standard deviation obtained by averaging over all distinct oxygen sites.

Image of FIG. 4.
FIG. 4.

Averaged PDOS of different oxygen core holes in four structures in red line and in black line. Oxygen edge XAS (in blue) are shown for comparison.

Image of FIG. 5.
FIG. 5.

Comparison of the calculated oxygen edge XAS of structure (a) (shown in Fig. 2) under 0 GPa (gray) and 2 GPa (black).

Image of FIG. 6.
FIG. 6.

Total DOS and PDOS for O , O electrons, and H electrons of structure a at different pressures (0 and 2 GPa).


Generic image for table
Table I.

Integrated intensities of O bands (electrons/unit cell) in structure (a) at different pressures.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Calculation of near K edge x-ray absorption spectra and hydrogen bond network in ice XIII under compression